MMsINC Database Search


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MMsINC code: MMs01272782

Type: Tautomer
Formula: C₂₁H₂₁NO₃S

SMILES:

s1cccc1CNCC(O)COc1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C21H21NO3S/c23-18(13-22-14-20-7-4-12-26-20)15-25-19-10-8-17(9-11-19)21(24)16-5-2-1-3-6-16/h1-12,18,22-23H,13-15H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.487 kcal/mol

Physical Properties
Molecular Weight: 367.469 g/mol	logS: -4.64704	SlogP: 3.775	Reactive groups: 0

Topological Properties
Globularity: 0.0215486	Sterimol/B1: 2.46214	Sterimol/B2: 3.36625	Sterimol/B3: 3.85044
Sterimol/B4: 7.79008	Sterimol/L: 21.974

Surface and Volume Properties
Accessible surface: 671.246	Positive charged surface: 377.56	Negative charged surface: 293.686	Volume: 357.625
Hydrophobic surface: 564.715	Hydrophilic surface: 106.531

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01272781
ENAMINE-ZINC02646905